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Compile Data Set for Download or QSAR

Found 95 hits with Last Name = 'graves' and Initial = 'bj'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.120n/an/an/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL


Assay Description
Binding activity against HIV-1 Protease


J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.120n/an/an/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL




J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50010497
PNG
(Acetyl-Ser-Leu-Asn-Phe-[S]-[CH(OH)CH2N]Pro-Ile-Val...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL


Assay Description
Binding activity against HIV-1 Protease


J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50010497
PNG
(Acetyl-Ser-Leu-Asn-Phe-[S]-[CH(OH)CH2N]Pro-Ile-Val...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33-,35-,36-/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL




J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50010495
PNG
(Acetyl-Ser-Leu-Asn-Phe-[CH(OH)CH2N]Pro-Ile-Val-OMe...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33?,35-,36-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL


Assay Description
The compound was tested for binding activity against HIV-1 Protease


J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50010495
PNG
(Acetyl-Ser-Leu-Asn-Phe-[CH(OH)CH2N]Pro-Ile-Val-OMe...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C42H68N8O11/c1-9-25(6)36(41(59)48-35(24(4)5)42(60)61-8)49-40(58)32-16-13-17-50(32)21-33(53)28(19-27-14-11-10-12-15-27)45-38(56)30(20-34(43)54)47-37(55)29(18-23(2)3)46-39(57)31(22-51)44-26(7)52/h10-12,14-15,23-25,28-33,35-36,51,53H,9,13,16-22H2,1-8H3,(H2,43,54)(H,44,52)(H,45,56)(H,46,57)(H,47,55)(H,48,59)(H,49,58)/t25-,28-,29-,30-,31-,32-,33?,35-,36-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL


Assay Description
Binding activity against HIV-1 Protease


J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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n/an/a<0.400n/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL




J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES [H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C |r|
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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n/an/a<0.400n/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL


Assay Description
Binding activity against HIV-1 Protease


J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 1n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 8: 3321-4 (1998)


Article DOI: 10.1038/nsb770
BindingDB Entry DOI: 10.7270/Q2B56GXM
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 1n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50229036
PNG
(CHEMBL323014)
Show SMILES CC(C)(C)NC(=O)C1CC2CCCCC2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
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n/an/a<2.70n/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL


Assay Description
Binding activity against HIV-1 Protease


J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50229036
PNG
(CHEMBL323014)
Show SMILES CC(C)(C)NC(=O)C1CC2CCCCC2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
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n/an/a<2.70n/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL




J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5252
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(piperidin-1-yl)c...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C14H23N3O3/c1-9(18)16-13-11(15)7-10(14(19)20)8-12(13)17-5-3-2-4-6-17/h8,11-13H,2-7,15H2,1H3,(H,16,18)(H,19,20)/t11-,12+,13+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 8: 3321-4 (1998)


Article DOI: 10.1038/nsb770
BindingDB Entry DOI: 10.7270/Q2B56GXM
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5227
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-[methyl(pentan-3-...)
Show SMILES CCC(CC)N(C)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:8|
Show InChI InChI=1S/C15H27N3O3/c1-5-11(6-2)18(4)13-8-10(15(20)21)7-12(16)14(13)17-9(3)19/h8,11-14H,5-7,16H2,1-4H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
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n/an/a 6n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 8: 3321-4 (1998)


Article DOI: 10.1038/nsb770
BindingDB Entry DOI: 10.7270/Q2B56GXM
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5253
PNG
((3R,4R,5S)-5-amino-3-(azepan-1-yl)-4-acetamidocycl...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C15H25N3O3/c1-10(19)17-14-12(16)8-11(15(20)21)9-13(14)18-6-4-2-3-5-7-18/h9,12-14H,2-8,16H2,1H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
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n/an/a 7n/an/an/an/an/an/a



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5263
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-[(2R)-2-(hydroxym...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCC[C@@H]1CO)C(O)=O |r,c:8|
Show InChI InChI=1S/C16H27N3O4/c1-10(21)18-15-13(17)7-11(16(22)23)8-14(15)19-6-4-2-3-5-12(19)9-20/h8,12-15,20H,2-7,9,17H2,1H3,(H,18,21)(H,22,23)/t12-,13+,14-,15-/m1/s1
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n/an/a 8n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5234
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-ylamino...)
Show SMILES CCC(CC)N[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H25N3O3/c1-4-10(5-2)17-12-7-9(14(19)20)6-11(15)13(12)16-8(3)18/h7,10-13,17H,4-6,15H2,1-3H3,(H,16,18)(H,19,20)/t11-,12+,13+/m0/s1
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n/an/a 11n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 8: 3321-4 (1998)


Article DOI: 10.1038/nsb770
BindingDB Entry DOI: 10.7270/Q2B56GXM
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5232
PNG
((3R,4R,5S)-5-amino-3-(dipropylamino)-4-acetamidocy...)
Show SMILES CCCN(CCC)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:8|
Show InChI InChI=1S/C15H27N3O3/c1-4-6-18(7-5-2)13-9-11(15(20)21)8-12(16)14(13)17-10(3)19/h9,12-14H,4-8,16H2,1-3H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
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n/an/a 12n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 8: 3321-4 (1998)


Article DOI: 10.1038/nsb770
BindingDB Entry DOI: 10.7270/Q2B56GXM
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50005698
PNG
(2-[2-({1-[3-(2-Benzyloxycarbonylamino-3-carbamoyl-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C39H56N6O9/c1-6-25(4)34(37(50)43-33(24(2)3)38(51)53-5)44-36(49)30-18-13-19-45(30)22-31(46)28(20-26-14-9-7-10-15-26)41-35(48)29(21-32(40)47)42-39(52)54-23-27-16-11-8-12-17-27/h7-12,14-17,24-25,28-31,33-34,46H,6,13,18-23H2,1-5H3,(H2,40,47)(H,41,48)(H,42,52)(H,43,50)(H,44,49)/t25?,28-,29+,30+,31?,33-,34-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL


Assay Description
Binding activity against HIV-1 Protease


J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50005698
PNG
(2-[2-({1-[3-(2-Benzyloxycarbonylamino-3-carbamoyl-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C39H56N6O9/c1-6-25(4)34(37(50)43-33(24(2)3)38(51)53-5)44-36(49)30-18-13-19-45(30)22-31(46)28(20-26-14-9-7-10-15-26)41-35(48)29(21-32(40)47)42-39(52)54-23-27-16-11-8-12-17-27/h7-12,14-17,24-25,28-31,33-34,46H,6,13,18-23H2,1-5H3,(H2,40,47)(H,41,48)(H,42,52)(H,43,50)(H,44,49)/t25?,28-,29+,30+,31?,33-,34-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL




J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5263
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-[(2R)-2-(hydroxym...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCC[C@@H]1CO)C(O)=O |r,c:8|
Show InChI InChI=1S/C16H27N3O4/c1-10(21)18-15-13(17)7-11(16(22)23)8-14(15)19-6-4-2-3-5-12(19)9-20/h8,12-15,20H,2-7,9,17H2,1H3,(H,18,21)(H,22,23)/t12-,13+,14-,15-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5254
PNG
((3R,4R,5S)-5-amino-3-(azocan-1-yl)-4-acetamidocycl...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C16H27N3O3/c1-11(20)18-15-13(17)9-12(16(21)22)10-14(15)19-7-5-3-2-4-6-8-19/h10,13-15H,2-9,17H2,1H3,(H,18,20)(H,21,22)/t13-,14+,15+/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5252
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(piperidin-1-yl)c...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C14H23N3O3/c1-9(18)16-13-11(15)7-10(14(19)20)8-12(13)17-5-3-2-4-6-17/h8,11-13H,2-7,15H2,1H3,(H,16,18)(H,19,20)/t11-,12+,13+/m0/s1
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n/an/a 25n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5254
PNG
((3R,4R,5S)-5-amino-3-(azocan-1-yl)-4-acetamidocycl...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C16H27N3O3/c1-11(20)18-15-13(17)9-12(16(21)22)10-14(15)19-7-5-3-2-4-6-8-19/h10,13-15H,2-9,17H2,1H3,(H,18,20)(H,21,22)/t13-,14+,15+/m0/s1
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n/an/a 26n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5262
PNG
((3R,4R,5S)-5-amino-3-{8-azabicyclo[3.2.1]octan-8-y...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1C2CCC1CCC2)C(O)=O |r,c:8|
Show InChI InChI=1S/C16H25N3O3/c1-9(20)18-15-13(17)7-10(16(21)22)8-14(15)19-11-3-2-4-12(19)6-5-11/h8,11-15H,2-7,17H2,1H3,(H,18,20)(H,21,22)/t11?,12?,13-,14+,15+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5251
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pyrrolidin-1-yl)...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C13H21N3O3/c1-8(17)15-12-10(14)6-9(13(18)19)7-11(12)16-4-2-3-5-16/h7,10-12H,2-6,14H2,1H3,(H,15,17)(H,18,19)/t10-,11+,12+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5257
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(morpholin-4-yl)c...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCOCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C13H21N3O4/c1-8(17)15-12-10(14)6-9(13(18)19)7-11(12)16-2-4-20-5-3-16/h7,10-12H,2-6,14H2,1H3,(H,15,17)(H,18,19)/t10-,11+,12+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5262
PNG
((3R,4R,5S)-5-amino-3-{8-azabicyclo[3.2.1]octan-8-y...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1C2CCC1CCC2)C(O)=O |r,c:8|
Show InChI InChI=1S/C16H25N3O3/c1-9(20)18-15-13(17)7-10(16(21)22)8-14(15)19-11-3-2-4-12(19)6-5-11/h8,11-15H,2-7,17H2,1H3,(H,18,20)(H,21,22)/t11?,12?,13-,14+,15+/m0/s1
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n/an/a 32n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5253
PNG
((3R,4R,5S)-5-amino-3-(azepan-1-yl)-4-acetamidocycl...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C15H25N3O3/c1-10(19)17-14-12(16)8-11(15(20)21)9-13(14)18-6-4-2-3-5-7-18/h9,12-14H,2-8,16H2,1H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
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n/an/a 35n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5261
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(4-propylpiperidi...)
Show SMILES CCCC1CCN(CC1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:11|
Show InChI InChI=1S/C17H29N3O3/c1-3-4-12-5-7-20(8-6-12)15-10-13(17(22)23)9-14(18)16(15)19-11(2)21/h10,12,14-16H,3-9,18H2,1-2H3,(H,19,21)(H,22,23)/t14-,15+,16+/m0/s1
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n/an/a 40n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5255
PNG
((3R,4R,5S)-5-amino-3-(azonan-1-yl)-4-acetamidocycl...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCCCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C17H29N3O3/c1-12(21)19-16-14(18)10-13(17(22)23)11-15(16)20-8-6-4-2-3-5-7-9-20/h11,14-16H,2-10,18H2,1H3,(H,19,21)(H,22,23)/t14-,15+,16+/m0/s1
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n/an/a 41n/an/an/an/an/an/a



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5259
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(4-methylpiperidi...)
Show SMILES CC1CCN(CC1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:9|
Show InChI InChI=1S/C15H25N3O3/c1-9-3-5-18(6-4-9)13-8-11(15(20)21)7-12(16)14(13)17-10(2)19/h8-9,12-14H,3-7,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
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n/an/a 51n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5260
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(4-ethylpiperidin...)
Show SMILES CCC1CCN(CC1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:10|
Show InChI InChI=1S/C16H27N3O3/c1-3-11-4-6-19(7-5-11)14-9-12(16(21)22)8-13(17)15(14)18-10(2)20/h9,11,13-15H,3-8,17H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+,15+/m0/s1
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n/an/a 52n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5232
PNG
((3R,4R,5S)-5-amino-3-(dipropylamino)-4-acetamidocy...)
Show SMILES CCCN(CCC)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:8|
Show InChI InChI=1S/C15H27N3O3/c1-4-6-18(7-5-2)13-9-11(15(20)21)8-12(16)14(13)17-10(3)19/h9,12-14H,4-8,16H2,1-3H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 8: 3321-4 (1998)


Article DOI: 10.1038/nsb770
BindingDB Entry DOI: 10.7270/Q2B56GXM
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5227
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-[methyl(pentan-3-...)
Show SMILES CCC(CC)N(C)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:8|
Show InChI InChI=1S/C15H27N3O3/c1-5-11(6-2)18(4)13-8-10(15(20)21)7-12(16)14(13)17-9(3)19/h8,11-14H,5-7,16H2,1-4H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
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n/an/a 60n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 8: 3321-4 (1998)


Article DOI: 10.1038/nsb770
BindingDB Entry DOI: 10.7270/Q2B56GXM
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5260
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(4-ethylpiperidin...)
Show SMILES CCC1CCN(CC1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:10|
Show InChI InChI=1S/C16H27N3O3/c1-3-11-4-6-19(7-5-11)14-9-12(16(21)22)8-13(17)15(14)18-10(2)20/h9,11,13-15H,3-8,17H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+,15+/m0/s1
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n/an/a 62n/an/an/an/an/an/a



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5259
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(4-methylpiperidi...)
Show SMILES CC1CCN(CC1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:9|
Show InChI InChI=1S/C15H25N3O3/c1-9-3-5-18(6-4-9)13-8-11(15(20)21)7-12(16)14(13)17-10(2)19/h8-9,12-14H,3-7,16H2,1-2H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
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n/an/a 64n/an/an/an/an/an/a



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5225
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-[methyl(propyl)am...)
Show SMILES CCCN(C)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:6|
Show InChI InChI=1S/C13H23N3O3/c1-4-5-16(3)11-7-9(13(18)19)6-10(14)12(11)15-8(2)17/h7,10-12H,4-6,14H2,1-3H3,(H,15,17)(H,18,19)/t10-,11+,12+/m0/s1
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n/an/a 65n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 8: 3321-4 (1998)


Article DOI: 10.1038/nsb770
BindingDB Entry DOI: 10.7270/Q2B56GXM
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5225
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-[methyl(propyl)am...)
Show SMILES CCCN(C)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:6|
Show InChI InChI=1S/C13H23N3O3/c1-4-5-16(3)11-7-9(13(18)19)6-10(14)12(11)15-8(2)17/h7,10-12H,4-6,14H2,1-3H3,(H,15,17)(H,18,19)/t10-,11+,12+/m0/s1
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n/an/a 65n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 8: 3321-4 (1998)


Article DOI: 10.1038/nsb770
BindingDB Entry DOI: 10.7270/Q2B56GXM
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5255
PNG
((3R,4R,5S)-5-amino-3-(azonan-1-yl)-4-acetamidocycl...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCCCCCCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C17H29N3O3/c1-12(21)19-16-14(18)10-13(17(22)23)11-15(16)20-8-6-4-2-3-5-7-9-20/h11,14-16H,2-10,18H2,1H3,(H,19,21)(H,22,23)/t14-,15+,16+/m0/s1
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n/an/a 75n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5231
PNG
((3R,4R,5S)-5-amino-3-[butyl(ethyl)amino]-4-acetami...)
Show SMILES CCCCN(CC)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:8|
Show InChI InChI=1S/C15H27N3O3/c1-4-6-7-18(5-2)13-9-11(15(20)21)8-12(16)14(13)17-10(3)19/h9,12-14H,4-8,16H2,1-3H3,(H,17,19)(H,20,21)/t12-,13+,14+/m0/s1
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n/an/a 85n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 8: 3321-4 (1998)


Article DOI: 10.1038/nsb770
BindingDB Entry DOI: 10.7270/Q2B56GXM
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5261
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(4-propylpiperidi...)
Show SMILES CCCC1CCN(CC1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:11|
Show InChI InChI=1S/C17H29N3O3/c1-3-4-12-5-7-20(8-6-12)15-10-13(17(22)23)9-14(18)16(15)19-11(2)21/h10,12,14-16H,3-9,18H2,1-2H3,(H,19,21)(H,22,23)/t14-,15+,16+/m0/s1
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n/an/a 87n/an/an/an/an/an/a



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5230
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-[ethyl(propyl)ami...)
Show SMILES CCCN(CC)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H25N3O3/c1-4-6-17(5-2)12-8-10(14(19)20)7-11(15)13(12)16-9(3)18/h8,11-13H,4-7,15H2,1-3H3,(H,16,18)(H,19,20)/t11-,12+,13+/m0/s1
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n/an/a 90n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 8: 3321-4 (1998)


Article DOI: 10.1038/nsb770
BindingDB Entry DOI: 10.7270/Q2B56GXM
More data for this
Ligand-Target Pair
Neuraminidase B


(Influenza B virus (B/Lee/40))
BDBM5250
PNG
((3R,4R,5S)-5-amino-3-(azetidin-1-yl)-4-acetamidocy...)
Show SMILES CC(=O)N[C@@H]1[C@@H](N)CC(=C[C@H]1N1CCC1)C(O)=O |r,c:8|
Show InChI InChI=1S/C12H19N3O3/c1-7(16)14-11-9(13)5-8(12(17)18)6-10(11)15-3-2-4-15/h6,9-11H,2-5,13H2,1H3,(H,14,16)(H,17,18)/t9-,10+,11+/m0/s1
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n/an/a 99n/an/an/an/an/an/a



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 10: 1257-60 (2000)


Article DOI: 10.1016/j.bmcl.2006.03.049
BindingDB Entry DOI: 10.7270/Q22R3PWW
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM5228
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-[methyl(2-phenyle...)
Show SMILES CN(CCc1ccccc1)[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:12|
Show InChI InChI=1S/C18H25N3O3/c1-12(22)20-17-15(19)10-14(18(23)24)11-16(17)21(2)9-8-13-6-4-3-5-7-13/h3-7,11,15-17H,8-10,19H2,1-2H3,(H,20,22)(H,23,24)/t15-,16+,17+/m0/s1
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n/an/a 100n/an/an/an/a6.537



Gilead Sciences Inc.



Assay Description
A standard fluorimetric assay was used to measure influenza virus neuraminidase activity. The substrate 2 -(4-methylumbelliferyl)-alpha-D-acetylneura...


Bioorg Med Chem Lett 8: 3321-4 (1998)


Article DOI: 10.1038/nsb770
BindingDB Entry DOI: 10.7270/Q2B56GXM
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50010496
PNG
(Benzyloxycarbonyl-Asn-Phe-[R]-[CH(OH)CH2N]-decahyd...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CC2CCCCC2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C44H64N6O9/c1-6-28(4)39(42(55)48-38(27(2)3)43(56)58-5)49-41(54)35-22-31-19-13-14-20-32(31)24-50(35)25-36(51)33(21-29-15-9-7-10-16-29)46-40(53)34(23-37(45)52)47-44(57)59-26-30-17-11-8-12-18-30/h7-12,15-18,27-28,31-36,38-39,51H,6,13-14,19-26H2,1-5H3,(H2,45,52)(H,46,53)(H,47,57)(H,48,55)(H,49,54)/t28-,31?,32?,33-,34-,35?,36+,38-,39-/m0/s1
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n/an/a>100n/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL


Assay Description
Binding activity against HIV-1 Protease


J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50010493
PNG
(Benzyloxycarbonyl-Asn-Phe-[S]-[CH(OH)CH2N]-decahyd...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C1CC2CCCCC2CN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C44H64N6O9/c1-6-28(4)39(42(55)48-38(27(2)3)43(56)58-5)49-41(54)35-22-31-19-13-14-20-32(31)24-50(35)25-36(51)33(21-29-15-9-7-10-16-29)46-40(53)34(23-37(45)52)47-44(57)59-26-30-17-11-8-12-18-30/h7-12,15-18,27-28,31-36,38-39,51H,6,13-14,19-26H2,1-5H3,(H2,45,52)(H,46,53)(H,47,57)(H,48,55)(H,49,54)/t28-,31?,32?,33-,34-,35?,36-,38-,39-/m0/s1
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n/an/a>100n/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL


Assay Description
Binding activity against HIV-1 Protease


J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50005703
PNG
(2-[2-({1-[3-(2-Benzyloxycarbonylamino-3-carbamoyl-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)OC
Show InChI InChI=1S/C39H56N6O9/c1-6-25(4)34(37(50)43-33(24(2)3)38(51)53-5)44-36(49)30-18-13-19-45(30)22-31(46)28(20-26-14-9-7-10-15-26)41-35(48)29(21-32(40)47)42-39(52)54-23-27-16-11-8-12-17-27/h7-12,14-17,24-25,28-31,33-34,46H,6,13,18-23H2,1-5H3,(H2,40,47)(H,41,48)(H,42,52)(H,43,50)(H,44,49)/t25?,28-,29-,30+,31?,33-,34-/m0/s1
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n/an/a>100n/an/an/an/an/an/a



Roche Products Ltd.

Curated by ChEMBL


Assay Description
Binding activity against HIV-1 Protease


J Med Chem 34: 3340-2 (1991)


BindingDB Entry DOI: 10.7270/Q2B858Q3
More data for this
Ligand-Target Pair
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